RestoreH5MD.hpp

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// Copyright 2024 Sebastian Eibl
// Copyright 2026 Julian Friedrich Hille
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
//     https://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
 
#pragma once
 
#include <string>
 
#include "cmake.hpp"
#include "data/Atoms.hpp"
#include "data/Subdomain.hpp"
#include "hdf5.hpp"
 
namespace mrmd::io
{
 
class RestoreH5MD
{
public:
    explicit RestoreH5MD(const std::string& particleGroupName = "atoms")
        : particleGroupName_(particleGroupName)
    {
    }
 
    void restore(const std::string& filename,
                 data::Subdomain& subdomain,
                 data::Atoms& atoms,
                 const idx_t frameIndex = -1);
 
    bool restorePos = true;
    bool restoreVel = true;
    bool restoreForce = true;
    bool restoreType = true;
    bool restoreMass = true;
    bool restoreCharge = true;
    bool restoreRelativeMass = true;
 
    std::string posDataset = "position";
    std::string velDataset = "velocity";
    std::string forceDataset = "force";
    std::string typeDataset = "type";
    std::string massDataset = "mass";
    std::string chargeDataset = "charge";
    std::string relativeMassDataset = "relativeMass";
 
private:
    template <typename T>
    void read(hid_t fileId,
              const std::string& dataset,
              std::vector<T>& data,
              const idx_t frameIndex);
 
    std::string particleGroupName_;
};
 
}  // namespace mrmd::io